OPTIMA · PrOcess intensification and innovation in olefin ProducTIon by Multiscale Analysis and design

New manufacturing techniques such as 3D printing have the potential to drastically transform the chemical industry. Novel, complex, integrated reactor designs can now be created, that will allow to unlock alternative chemical routes, such as for methane activation. Driven by process intensification and the power of high performance computing, this project will enhance heat and mass transfer in advanced chemical reactors by multiscale modelling and experimentation. OPTIMA aims to:(1) develop in silico novel 3D reactor technologies and concepts with significantly improved selectivity and heat transfer by the use of additive manufacturing;(2) generate new fundamental understanding of kinetics, heat transfer and mass transfer by using advanced measuring techniques for processes of both current and future importance;(3) demonstrate the practical applicability of an open-source multiscale large eddy simulation (LES) platform in combination with finite rate chemistry for turbulent reacting flows;(4) transform the chemical industry by valorising methane and converting it to a platform molecule through oxidative coupling of methane.OPTIMA will focus on two olefin production processes of industrial and social importance in Europe, the exothermal oxidative coupling of methane and the endothermic steam cracking, demonstrating the universality of the proposed new paradigm. Starting from fundamental experiments and kinetic modelling (WP1), detailed chemistry will be implemented in an open-source LES multiscale modelling framework (WP2) generating in silico novel 3D reactor technologies with significantly improved selectivity (WP3). The power of the approach will be ultimately demonstrated in a novel, 3D integrated reactor, in which the studied exothermic and endothermic processes are cleverly combined (WP4). OPTIMA will pave the way for designing the 3D reactors of tomorrow and promote the new techniques and tools that will be driving innovation in the next decades.